methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate

C21H28O4 — CID 163037213

IUPACmethyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(CCc2ccoc2)[C@@H](C)CC[C@H]2C(C)=CC(=O)C[C@]21C
InChIInChI=1S/C21H28O4/c1-14-11-17(22)12-20(3)18(14)6-5-15(2)21(20,19(23)24-4)9-7-16-8-10-25-13-16/h8,10-11,13,15,18H,5-7,9,12H2,1-4H3/t15-,18-,20+,21-/m0/s1
InChIKeyYHNNDIILNMXEKJ-MEGFKASBSA-N
MW344.45 g/mol
LogP4.34
Rot. Bonds4

About methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate

methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 163037213) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID163037213
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(CCc2ccoc2)[C@@H](C)CC[C@H]2C(C)=CC(=O)C[C@]21C
InChIInChI=1S/C21H28O4/c1-14-11-17(22)12-20(3)18(14)6-5-15(2)21(20,19(23)24-4)9-7-16-8-10-25-13-16/h8,10-11,13,15,18H,5-7,9,12H2,1-4H3/t15-,18-,20+,21-/m0/s1
InChIKeyYHNNDIILNMXEKJ-MEGFKASBSA-N
XLogP4.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate with MolForge

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Related Compounds

[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 162932964
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
methyl (1R,2R,4aS,8aS)-4a-formyl-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 14588304
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 102122115
methyl (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 162852889
[2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] hydrogen sulfate
CID 10917938
methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14807572
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
CID 25180520
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate (CID 163037213) is methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@]1(CCc2ccoc2)[C@@H](C)CC[C@H]2C(C)=CC(=O)C[C@]21C.
What is the InChIKey of methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is YHNNDIILNMXEKJ-MEGFKASBSA-N. The full InChI is InChI=1S/C21H28O4/c1-14-11-17(22)12-20(3)18(14)6-5-15(2)21(20,19(23)24-4)9-7-16-8-10-25-13-16/h8,10-11,13,15,18H,5-7,9,12H2,1-4H3/t15-,18-,20+,21-/m0/s1.
What are the key properties of methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate?
methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4aS,8aR)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 163037213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).